N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine

C13H25N3O2S — CID 79936656

IUPACN-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
SMILESO=S(=O)(CCCNC1CC1)N1CCN2CCCC2C1
InChIInChI=1S/C13H25N3O2S/c17-19(18,10-2-6-14-12-4-5-12)16-9-8-15-7-1-3-13(15)11-16/h12-14H,1-11H2
InChIKeyIIJMQZAIRPQXQS-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.24
Rot. Bonds6

About N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine

N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine (PubChem CID 79936656) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
PubChem CID79936656
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
SMILESO=S(=O)(CCCNC1CC1)N1CCN2CCCC2C1
InChIInChI=1S/C13H25N3O2S/c17-19(18,10-2-6-14-12-4-5-12)16-9-8-15-7-1-3-13(15)11-16/h12-14H,1-11H2
InChIKeyIIJMQZAIRPQXQS-UHFFFAOYSA-N
XLogP0.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propan-1-amine
CID 79938331
N-[3-(cyclopropylamino)propyl]-N-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-sulfonamide
CID 79936068
1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
CID 116815438
1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
CID 95342967
N-(3-piperidin-1-ylsulfonylpropyl)cyclopentanamine
CID 91216623
1-(3-chloropropylsulfonyl)-3-pyrrolidin-1-ylpyrrolidine
CID 63174919
2-(2-phenylethylsulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 86768437
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
CID 79925459
N-[3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpropyl]cyclopropanamine
CID 102971420
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
3-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 63539561
3-(4-cyclopentylpiperazin-1-yl)sulfonylpropan-1-amine
CID 62368792

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine?
The IUPAC name of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine (CID 79936656) is N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine is O=S(=O)(CCCNC1CC1)N1CCN2CCCC2C1.
What is the InChIKey of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine?
The InChIKey is IIJMQZAIRPQXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c17-19(18,10-2-6-14-12-4-5-12)16-9-8-15-7-1-3-13(15)11-16/h12-14H,1-11H2.
What are the key properties of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine?
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine has a molecular weight of 287.43 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine is sourced from PubChem (CID 79936656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).